
 CHEMBL3612932

 56 60  0  0  0  0  0  0  0  0999 V2000
    4.6809   -1.6806    1.2744 C   0  0  0  0  0
    4.0835   -0.4773    0.5625 C   0  0  0  0  0
    4.9882    0.7479    0.6846 C   0  0  0  0  0
    4.3741    1.8738   -0.0030 N   0  0  0  0  0
    5.1324    3.0517    0.0251 C   0  0  0  0  0
    6.4904    3.0029    0.0152 N   0  0  0  0  0
    7.1782    4.1612    0.0260 C   0  0  0  0  0
    6.7029    5.4213    0.0580 N   0  0  0  0  0
    5.3615    5.4230    0.0754 C   0  0  0  0  0
    4.5220    4.3232    0.0564 C   0  0  0  0  0
    3.2009    4.7234    0.0928 N   0  0  0  0  0
    3.2463    6.0392    0.1312 C   0  0  0  0  0
    4.5340    6.5106    0.1347 N   0  0  0  0  0
    4.9208    7.9068    0.1918 C   0  0  0  0  0
    5.8276    8.3533   -0.9407 C   0  0  0  0  0
    5.8261    9.7537   -1.4907 C   0  0  0  0  0
    6.7939    9.3882   -0.3807 C   0  0  0  0  0
    6.3658    9.6515    1.0542 C   0  0  0  0  0
    5.6700    8.3409    1.4817 C   0  0  0  0  0
    6.6838    7.4396    1.9476 O   0  0  0  0  0
    7.4611    9.9670    1.8996 O   0  0  0  0  0
    8.2374    9.1707   -0.6838 C   0  0  0  0  0
    8.7447    8.0715   -0.5079 O   0  0  0  0  0
    8.8914   10.2814   -1.1492 N   0  0  0  0  0
   10.3027   10.2424   -1.4242 C   0  0  0  0  0
    8.5984    4.0419    0.0167 C   0  0  0  0  0
    9.7940    3.9557    0.0039 C   0  0  0  0  0
   11.2156    3.8677   -0.0253 C   0  0  0  0  0
   12.0704    4.9507   -0.0643 C   0  0  0  0  0
   13.4412    4.5505   -0.0987 C   0  0  0  0  0
   13.5545    3.1843   -0.0822 C   0  0  0  0  0
   12.0658    2.3831   -0.0217 S   0  0  0  0  0
   15.0111    2.2760   -0.1178 Cl  0  0  0  0  0
    4.0263   -2.5506    1.1641 H   0  0  0  0  0
    4.8045   -1.4814    2.3437 H   0  0  0  0  0
    5.6602   -1.9372    0.8577 H   0  0  0  0  0
    3.0956   -0.2591    0.9853 H   0  0  0  0  0
    3.9291   -0.7212   -0.4956 H   0  0  0  0  0
    5.9651    0.5098    0.2457 H   0  0  0  0  0
    5.1380    0.9909    1.7442 H   0  0  0  0  0
    3.4132    2.0806    0.2653 H   0  0  0  0  0
    2.3816    6.6910    0.1595 H   0  0  0  0  0
    3.9942    8.4931    0.1192 H   0  0  0  0  0
    6.2212    7.5594   -1.5641 H   0  0  0  0  0
    6.2239    9.8997   -2.4909 H   0  0  0  0  0
    4.9913   10.4080   -1.2651 H   0  0  0  0  0
    5.6600   10.4895    1.0837 H   0  0  0  0  0
    4.9858    8.5023    2.3202 H   0  0  0  0  0
    7.1067    7.0044    1.1719 H   0  0  0  0  0
    7.7845    9.1049    2.2401 H   0  0  0  0  0
    8.4207   11.1751   -1.1013 H   0  0  0  0  0
   10.4861    9.5461   -2.2474 H   0  0  0  0  0
   10.8399    9.9002   -0.5354 H   0  0  0  0  0
   10.6360   11.2447   -1.7021 H   0  0  0  0  0
   11.7293    5.9804   -0.0714 H   0  0  0  0  0
   14.2836    5.2291   -0.1367 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  3  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3612932

>  <PubChem CID>
122188571

>  <Formula>
C22H23ClN6O3S

>  <Molecular Weight>
486.975000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC=C(S5)Cl

>  <Isomeric SMILES>
CCCNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)C#CC5=CC=C(S5)Cl

>  <InChI Std. ID>
InChI=1S/C22H23ClN6O3S/c1-3-8-25-19-15-20(28-14(27-19)7-5-11-4-6-13(23)33-11)29(10-26-15)16-12-9-22(12,21(32)24-2)18(31)17(16)30/h4,6,10,12,16-18,30-31H,3,8-9H2,1-2H3,(H,24,32)(H,25,27,28)/t12-,16-,17+,18+,22+/m1/s1

>  <InChI Key>
CPDWVNNYXONUCC-YWNJHDJRSA-N

